CP2K-UK 2ND ANNUAL USER MEETING Overview & Project Update Iain Bethune [email protected]
Introduction • Welcome!
• 70 attendees from 28 institutions • Up from last year (55 / 16) • Including overseas and industry
• Experienced and novice users • Network, learn from others’ experience
• Highlight opportunities for training & support
• Update on latest developments
Background: CP2K-UK • CP2K is a powerful tool
• DFT, Classical, Hybrid-DFT, LS-DFT, MP2/RPA, QM/MM • MD, MC, Relaxation, NEB, Free Energy Tools • Suitable for simulations in range of EPSRC target areas
• CP2K is popular (and growing) • 2nd most heavily used code on ARCHER (5-10% of machine) • Growing users of CP2K on national service 42 (2Q14) -> 72 (1Q15)
• CP2K is hard to use • Large feature set leads to complexity • Lack of documentation
Support for Users • Training Events
• Annual User Meetings
• 3 days CP2K training during 2014 • Collaboration with ARCHER and NSCCS & TYC • Slides and exercises still available:
• http://archer.ac.uk/training/course-material/2014/08/CP2K/ • http://archer-www.epcc.ed.ac.uk/training/course-material/2014/04/PMMP_UCL/
• CP2K CECAM Tutorial • 31st Aug – 4th Sept 2015 • ETH Zurich • http://www.cecam.org/workshop-1122.html
• All CP2K events at www.cp2k.org/events
• Also notification by email
Support for Users • Ad-hoc bespoke support
• Example: Macgregor Group at Heriot-Watt • Solid-state catalytic chemistry • Experience running CASTEP on NSCCS
• Attended CP2K training day in April 2014 • Visit to HW in May
• Installed CP2K on department cluster • Worked through basic capabilities, running jobs …
• Instant Access to ARCHER, 1.2 MAU, Jun-Nov 2014 • ARCHER RAP, 65 MAU, Nov 2014 • PDRA currently visit J. Hutter in Zurich.
Support for Users • Performance
• Systematic benchmarking method covering a range of methods • Classical, DFT, LS-DFT, HFX, MP2
• Performance paper published at CUG • http://www2.epcc.ed.ac.uk/~ibethune/files/cp2k_cug2014.pdf
• Benchmark data available on CP2K website • www.cp2k.org/performance
• Instructions to run on your own machine • We can help with tuning & running benchmarks • Please add your data to the web page.
Support for Users • Tools & Usability
• Feedback from tutorials - building an input is hard!
• Developing a GUI • based on LibHPC project
• Validation • Keyword Selection • Show/hide sections
• Templates for common jobs
Support for Developers • Automated regression testing
• Now covers Intel compilers • Working arch files for Intel builds now available
• http://cp2k-www.epcc.ed.ac.uk • Good relationship with Intel – code quality improving
• http://www.cp2k.org/static/dashboard/
• Automatic doxygen generation • All routines in CP2K now document their parameters (in and out)
• doxygen.cp2k.org • Avoids ‘comment rot’ during refactoring
Support for Developers • Development projects
• 3 year PDRA developer post at KCL (LT) • Trailblazer for future (externally funded) projects
• Langevin Dynamics regions (Kantorovich, 2008, Phys Rev B) • BSSE calculations with arbitrary fragments • Filter Matrix Diagonalization (Rayson & Briddon, 2009, Phys Rev
B) • More later…
Support for Developers • External funding
• Awarded 12 months funding from ARCHER eCSE • Matt Watkins, starting Apr 2014 • Linear Response TDDFT with Hybrid Functionals/ADMM • And more…
• Submitted 6 month project to current eCSE call • Martin Paterson (Heriot-Watt Chemistry) • Load balancing + extended Implicit Solvent models • Emphasis on early-career researcher training
• Letters of support for 2 EPSRC proposals
Community Involvement • CP2K-UK project exists to support and grow the CP2K
user community - how can you get involved?
• Let us know what support you need • Via discussion session & feedback forms, or ad hoc • Provide support visits to individuals & groups
• Contribute to the CP2K website / wiki
• Join the CP2K discussion forum • http://groups.google.com/group/cp2k
• Present at next year’s user meeting
Community Involvement • Interested in contributing to development?
• Opportunity to get 6-12 months funding via ARCHER eCSE calls (next May & Sept 2015) for “Improvements to code which allows new science to be carried out” • Have a ‘killer feature’ that you need in CP2K? • Interested in working on a development project? Let me know…
• Acknowledge support from CP2K-UK grant (EP/K038583/1) in publications (and tell me!) • More impact = better chance of future funding • Cite CP2K reference papers (check your output!)
• Letters of support available to projects who will use/develop CP2K
Summary • CP2K-UK exists to support your research using CP2K!
• Aim to improve confidence and competence in the user community
• User engagement and feedback is key
• Opportunity to get bespoke support for new development projects within your group
Acknowledgements
• EPSRC (EP/K038583/1)
• Joost VandeVondele & Jürg Hutter
• Lev Kantorovich, Ben Slater & Matt Watkins
• Jochen Blumberger, Patricia Hunt, Jorge Kohanoff, Angelos Michaelides, Philip Moriarty, Carole Morrison, Alex Shluger & Michiel Sprik